Data quality metrics extracted from 6j5b.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary and a MXLIMS-compatible JSON representation.

Experimental information for 6J5B at RCSB, PDBe, PDBj

Experiment
Method
_exptl.method
X-RAY DIFFRACTION
Experimental protocol
_diffrn_radiation.pdbx_diffrn_protocol
SINGLE WAVELENGTH
Source type
_diffrn_source.source
SYNCHROTRON
Source details
_diffrn_source.type
SSRF BEAMLINE BL18U1
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
SSRF
Beamline
_diffrn_source.pdbx_synchrotron_beamline
BL18U1
Temperature [K]
_diffrn.ambient_temp
100
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2018-01-12
Detector
_diffrn_detector.type
RAYONIX MX300HE
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.978
Software
Data reduction
_software.classification
xia2
Data scaling
_software.classification
Aimless (0.7.3)
Phasing
_software.classification
PHENIX
Refinement
_software.classification
REFMAC (5.8.0238)
General information
Spacegroup name
_symmetry.space_group_name_H-M
P 1
Unit cell parameters
_cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}
53.581 53.581 98.884 91.47 91.47 94.79
Wavelength
_diffrn_radiation_wavelength.wavelength
0.97800 Å

Data quality metricsOverallInnerShellOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 47.520 47.520 2.830
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 2.700 8.950 2.700
Rmerge 
_reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs
 0.073 0.025 0.311
Rmeas 
_reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all
 0.090 0.031 3.880
Rpim 
_reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all
 0.052 0.018 2.276
Total number of observations 
_reflns.pdbx_number_measured_all _reflns_shell.number_measured_all
 78501 1961 9784
Total number unique 
_reflns.number_obs _reflns_shell.number_unique_obs
 29308 775 3846
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs
 7.70 37.30 0.40
Completeness [%] 
_reflns.percent_possible_obs _reflns_shell.percent_possible_all
 97.5 95.3 95.6
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 2.7 2.5 2.5
CC(1/2) 
_reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half
 0.998 0.998 0.193

Refinement
PDB entry ID
_entry.id
6J5B
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2019-01-10
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
39.4 - 2.700 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.2178 / 0.2508